N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide

C37H35N5O7 — CID 23433357

About N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide

N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 23433357) has the molecular formula C37H35N5O7 and a molecular weight of 661.72 g/mol. Its IUPAC name is N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide
• PubChem CID: 23433357
• Molecular Formula: C37H35N5O7
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.25
• IUPAC Name: N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide
• SMILES: COc1ccc(C2=NN(C(=O)c3cccc(NC(=O)c4ccc(NC(=O)c5cccc([N+](=O)[O-])c5)cc4)c3)CCC2)cc1OC1CCCC1
• InChI: InChI=1S/C37H35N5O7/c1-48-33-19-16-25(23-34(33)49-31-11-2-3-12-31)32-13-6-20-41(40-32)37(45)27-8-4-9-29(21-27)39-35(43)24-14-17-28(18-15-24)38-36(44)26-7-5-10-30(22-26)42(46)47/h4-5,7-10,14-19,21-23,31H,2-3,6,11-13,20H2,1H3,(H,38,44)(H,39,43)
• InChIKey: TWRBZYPDQYTDOE-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 152.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide?

The IUPAC name of N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide (CID 23433357) is N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide?

The canonical SMILES for N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide is COc1ccc(C2=NN(C(=O)c3cccc(NC(=O)c4ccc(NC(=O)c5cccc([N+](=O)[O-])c5)cc4)c3)CCC2)cc1OC1CCCC1.

What is the InChIKey of N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide?

The InChIKey is TWRBZYPDQYTDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O7/c1-48-33-19-16-25(23-34(33)49-31-11-2-3-12-31)32-13-6-20-41(40-32)37(45)27-8-4-9-29(21-27)39-35(43)24-14-17-28(18-15-24)38-36(44)26-7-5-10-30(22-26)42(46)47/h4-5,7-10,14-19,21-23,31H,2-3,6,11-13,20H2,1H3,(H,38,44)(H,39,43).

What are the key properties of N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide?

N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 661.72 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 23433357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).